3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H13ClN4S — CID 972298

IUPAC3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIInChI=1S/C17H13ClN4S/c18-14-9-5-4-8-13(14)16-19-20-17-22(16)21-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyHKUPKSIPQYZAGG-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.29
Rot. Bonds4

About 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 972298) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID972298
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIInChI=1S/C17H13ClN4S/c18-14-9-5-4-8-13(14)16-19-20-17-22(16)21-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyHKUPKSIPQYZAGG-UHFFFAOYSA-N
XLogP4.29
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 972298) is 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12.
What is the InChIKey of 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HKUPKSIPQYZAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-14-9-5-4-8-13(14)16-19-20-17-22(16)21-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 340.84 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 972298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).